%nprocshared=64 %mem=880000MB %NoSave %Chk=chk.chk %rwf=/scratch2/pbs.544498.ax4-login/rwf # opt freq b3lyp scrf=(cpcm,solvent=chloroform) def2tzvpp empiricaldispersion=gd3bj integral=(acc2e=14,grid=ultrafine) scf=conver=10 4a 0 1 C 1.95985500 -0.36446900 -0.69773800 C 2.85400100 -1.34170500 -0.03941500 C 2.93536800 0.12535900 0.38016600 H 2.25285400 -0.03455500 -1.68515600 H 2.38883100 -1.95850800 0.71978700 H 3.77883900 0.69722800 0.02143300 C 2.43650800 0.50629700 1.70947600 H 1.52003194 -0.01680176 2.03418237 O 2.96011055 1.32899793 2.43277828 C 4.00442500 -1.96907100 -0.77919400 H 4.79712800 -2.26366300 -0.09115400 H 3.67234400 -2.85985100 -1.31473200 H 4.42609000 -1.27664800 -1.50836400 C 0.48774600 -0.37241300 -0.48479500 C -0.30269200 0.78151200 -0.39945800 C -0.17802200 -1.59512900 -0.36973900 C -1.67007800 0.74035000 -0.18972000 C -1.54631900 -1.67354200 -0.18736400 H 0.40032300 -2.50474800 -0.42465600 C -2.27593700 -0.49682400 -0.09793300 H -2.24303400 1.64825400 -0.10668000 H -2.04613600 -2.62579600 -0.11108100 N 0.29066700 2.12219100 -0.50821400 O 1.25023423 2.25666030 -1.25208733 O -0.19822073 3.02205150 0.15748979 N -3.72939000 -0.56002700 0.10102500 O -4.24214800 -1.66528900 0.19185400 O -4.34428700 0.49355600 0.16440800